eig66_mpi.F90 27.2 KB
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MODULE m_eig66_mpi
#include "juDFT_env.h"
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  USE m_eig66_data
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  USE m_types
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#ifdef CPP_MPI
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  use mpi
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#endif
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  IMPLICIT NONE
  PRIVATE
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  PUBLIC open_eig,read_eig,write_eig,close_eig,write_dos,read_dos
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CONTAINS

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  SUBROUTINE priv_find_data(id,d)
    INTEGER,INTENT(IN)::id
    TYPE(t_data_mpi),POINTER:: d
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    CLASS(t_data),POINTER   ::dp
    CALL eig66_find_data(dp,id)
    SELECT TYPE(dp)
    TYPE is (t_data_mpi)
       d=>dp
       CLASS default
       CALL judft_error("BUG: wrong datatype in eig66_mpi")
    END SELECT
  END SUBROUTINE priv_find_data
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  SUBROUTINE open_eig(id,mpi_comm,nmat,neig,nkpts,jspins,lmax,nlo,ntype,create,l_real,l_soc,nlotot,l_noco,n_size_opt,l_dos,l_mcd,l_orb,filename,layers,nstars,ncored,nsld,nat)
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    USE,INTRINSIC::iso_c_binding
    IMPLICIT NONE
    INTEGER, INTENT(IN) :: id,mpi_comm,nmat,neig,nkpts,jspins,nlo,ntype,lmax,nlotot
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    LOGICAL, INTENT(IN) :: l_noco,create,l_real,l_soc
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    INTEGER,INTENT(IN),OPTIONAL:: n_size_opt
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    LOGICAL,INTENT(IN),OPTIONAL ::l_dos,l_mcd,l_orb
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    CHARACTER(LEN=*),INTENT(IN),OPTIONAL :: filename
    INTEGER,INTENT(IN),OPTIONAL :: layers,nstars,ncored,nsld,nat
#ifdef CPP_MPI
    INTEGER:: isize,e,slot_size,local_slots
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    INTEGER,PARAMETER::mcored=27 !there should not be more that 27 core states
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    TYPE(t_data_MPI),POINTER :: d

    CALL priv_find_data(id,d)
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    CALL eig66_data_storedefault(d,jspins,nkpts,nmat,neig,lmax,nlotot,nlo,ntype,l_real.and..not.l_soc,l_soc,l_dos,l_mcd,l_orb)
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    IF (PRESENT(n_size_opt)) d%n_size=n_size_opt
    IF (ALLOCATED(d%pe_ev)) THEN
       IF (create) THEN
          d%neig_data=0
          d%eig_data=1E99
          d%int_data=9999999
          d%real_data=1E99
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          if (d%l_real.and..not.l_soc) THEN
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             d%zr_data=0.0
          else
             d%zc_data=0.0
          endif
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          d%qal_data=0.0
          d%qvac_data=0.0
          d%qvlay_data=0.0
          d%qstars_data=0.0
          d%ksym_data=0.0
          d%jsym_data=0.0
          d%mcd_data=0.0
          d%qintsl_data=0.0
          d%qmtsl_data=0.0
          d%qmtp_data=0.0
          d%orbcomp_data=0.0
       ENDIF
       IF (PRESENT(filename)) CALL priv_readfromfile()
       RETURN !everything already done!
    ENDIF
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    CALL timestart("create data spaces in ei66_mpi")
    CALL MPI_COMM_RANK(MPI_COMM,d%irank,e)
    CALL MPI_COMM_SIZE(MPI_COMM,isize,e)

    CALL create_maps(d,isize,nkpts,jspins,neig,d%n_size)
    local_slots=COUNT(d%pe_basis==d%irank)
    !Now create the windows

    !Window for neig
    slot_size=1
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    CALL priv_create_memory(1,local_slots,d%neig_handle,d%neig_data)
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    d%neig_data=0

    !The integer values
    d%size_k=nmat
    slot_size=(5+3*d%size_k+1+nlotot)
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    CALL priv_create_memory(slot_size,local_slots,d%int_handle,d%int_data)
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    d%int_data=9999999

    !The real values
    d%size_el=(1+lmax)*ntype
    d%size_ello=nlo*ntype
    slot_size=(6+d%size_el+d%size_ello)
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    CALL priv_create_memory(slot_size,local_slots,d%real_handle,real_data_ptr=d%real_data)
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    d%real_data=1E99

    !The eigenvalues
    d%size_eig=neig
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    CALL priv_create_memory(d%size_eig,local_slots,d%eig_handle,real_data_ptr=d%eig_data)
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    d%eig_data=1E99
    !The eigenvectors
    local_slots=COUNT(d%pe_ev==d%irank)
    slot_size=nmat

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    if (l_real.and..not.l_soc) THEN
       CALL priv_create_memory(slot_size,local_slots,d%zr_handle,real_data_ptr=d%zr_data)
    else
       CALL priv_create_memory(slot_size,local_slots,d%zc_handle,cmplx_data_ptr=d%zc_data)
    endif
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    !Data for DOS etc
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    IF (d%l_dos) THEN
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       local_slots=COUNT(d%pe_basis==d%irank)
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       CALL priv_create_memory(4*ntype*neig,local_slots,d%qal_handle,real_data_ptr=d%qal_data)
       CALL priv_create_memory(neig*2,local_slots,d%qvac_handle,real_data_ptr=d%qvac_data)
       CALL priv_create_memory(neig,local_slots,d%qis_handle,real_data_ptr=d%qis_data)
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       CALL priv_create_memory(neig*max(1,layers)*2,local_slots,d%qvlay_handle,real_data_ptr=d%qvlay_data)
       CALL priv_create_memory(max(1,nstars)*neig*max(1,layers)*2,local_slots,d%qstars_handle,cmplx_data_ptr=d%qstars_data)
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       CALL priv_create_memory(neig,local_slots,d%jsym_handle,d%jsym_data)
       CALL priv_create_memory(neig,local_slots,d%ksym_handle,d%ksym_data)
       IF (l_mcd) CALL priv_create_memory(3*ntype*mcored*neig,local_slots,d%mcd_handle,real_data_ptr=d%mcd_data)
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       IF (l_orb) THEN
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          CALL priv_create_memory(nsld*neig,local_slots,d%qintsl_handle,real_data_ptr=d%qintsl_data)
          CALL priv_create_memory(nsld*neig,local_slots,d%qmtsl_handle,real_data_ptr=d%qmtsl_data)
          CALL priv_create_memory(nat*neig,local_slots,d%qmtp_handle,real_data_ptr=d%qmtp_data)
          CALL priv_create_memory(23*nat*neig,local_slots,d%orbcomp_handle,real_data_ptr=d%orbcomp_data)
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       ENDIF
    ELSE
       ALLOCATE(d%qal_data(1),d%qvac_data(1),d%qis_data(1),d%qvlay_data(1),d%qstars_data(1),&
            d%jsym_data(1),d%ksym_data(1),d%mcd_data(1),d%qintsl_data(1),d%qmtsl_data(1),&
            d%qmtp_data(1),d%orbcomp_data(1))
    ENDIF
    IF (PRESENT(filename).AND..NOT.create) CALL priv_readfromfile()
    CALL timestop("create data spaces in ei66_mpi")
  CONTAINS
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    SUBROUTINE priv_create_memory(slot_size,local_slots,handle,int_data_ptr,real_data_ptr,cmplx_data_ptr)
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      IMPLICIT NONE
      INTEGER,INTENT(IN)           :: slot_size,local_slots
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      INTEGER,POINTER,INTENT(OUT),OPTIONAL  :: int_data_ptr(:)
      REAL   ,POINTER,INTENT(OUT),OPTIONAL  :: real_data_ptr(:)
      COMPLEX,POINTER,INTENT(OUT),OPTIONAL  :: cmplx_data_ptr(:)
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      INTEGER,INTENT(OUT)          :: handle
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#ifdef CPP_MPI
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      TYPE(c_ptr)::ptr
      INTEGER:: e
      INTEGER(MPI_ADDRESS_KIND) :: length
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      INTEGER                   :: type_size

      length=0   
      IF (present(real_data_ptr)) THEN
          length=length+1
          CALL MPI_TYPE_SIZE(MPI_DOUBLE_PRECISION,type_size,e)
      ENDIF
      IF (present(cmplx_data_ptr)) THEN
          length=length+1
          CALL MPI_TYPE_SIZE(MPI_DOUBLE_COMPLEX,type_size,e)
      ENDIF
      IF (present(int_data_ptr)) THEN 
          length=length+1
          CALL MPI_TYPE_SIZE(MPI_INTEGER,type_size,e)
      ENDIF
      if (length.ne.1) call judft_error("Bug in eig66_mpi:create_memory") 
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      length=slot_size*local_slots
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      length=length*type_size

      CALL MPI_ALLOC_MEM(length,MPI_INFO_NULL,ptr,e)
      IF (e.NE.0) CPP_error("Could not allocated MPI-Data in eig66_mpi")
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      IF (present(real_data_ptr)) THEN	
      	CALL C_F_POINTER(ptr,real_data_ptr,(/length/type_size/))
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      	CALL MPI_WIN_CREATE(real_data_ptr, length,slot_size*type_size,Mpi_INFO_NULL, MPI_COMM,handle, e)
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      ELSEIF(present(int_data_ptr)) THEN
      	CALL C_F_POINTER(ptr,int_data_ptr,(/length/type_size/))
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      	CALL MPI_WIN_CREATE(int_data_ptr, length,slot_size*type_size,Mpi_INFO_NULL, MPI_COMM,handle, e)
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      ELSE
      	CALL C_F_POINTER(ptr,cmplx_data_ptr,(/length/type_size/))
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      	CALL MPI_WIN_CREATE(cmplx_data_ptr, length,slot_size*type_size,Mpi_INFO_NULL, MPI_COMM,handle, e)
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      ENDIF
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#endif
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    END SUBROUTINE priv_create_memory
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    SUBROUTINE priv_readfromfile()
      USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,read_eig_DA=>read_eig,close_eig_da=>close_eig
      INTEGER:: jspin,nk,i,ii,iii,nv,tmp_id
      REAL   :: wk,bk3(3),evac(2)
      INTEGER :: k1(nmat),k2(nmat),k3(nmat),kveclo(nlotot)
      REAL    :: eig(neig),ello(nlo,ntype),el(lmax,ntype)
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      TYPE(t_zmat)::zmat
      zmat%l_real=d%l_real
      zmat%nbasfcn=nmat
      zmat%nbands=neig
      allocate(zmat%z_r(nmat,neig),zmat%z_c(nmat,neig))
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      !only do this with PE=0
      IF (d%irank==0) THEN
         tmp_id=eig66_data_newid(DA_mode)
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         IF (d%l_dos) CPP_error("Could not read DOS data")
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         CALL open_eig_DA(tmp_id,nmat,neig,nkpts,jspins,lmax,nlo,ntype,nlotot,.FALSE.,.FALSE.,d%l_real,l_soc,.FALSE.,.FALSE.,filename)
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         DO jspin=1,jspins
            DO nk=1,nkpts
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                  CALL read_eig_DA(tmp_id,nk,jspin,nv,i,k1,k2,k3,bk3,wk,ii,eig,el,ello,evac,kveclo,zmat=zmat)
                  CALL write_eig(id,nk,jspin,ii,ii,nv,nmat,k1,k2,k3,bk3,wk,eig,el,ello,evac,nlotot,kveclo,zmat=zmat)
              ENDDO
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         ENDDO
         CALL close_eig_DA(tmp_id)
      ENDIF
    END SUBROUTINE priv_readfromfile
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#endif
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  END SUBROUTINE open_eig
  SUBROUTINE close_eig(id,delete,filename)
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    INTEGER,INTENT(IN)         :: id
    LOGICAL,INTENT(IN),OPTIONAL:: delete
    CHARACTER(LEN=*),INTENT(IN),OPTIONAL::filename
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    TYPE(t_data_MPI),POINTER :: d
    CALL priv_find_data(id,d)
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    IF (PRESENT(delete)) THEN
       IF (delete) WRITE(*,*) "No deallocation of memory implemented in eig66_mpi"
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    ENDIF
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    IF (PRESENT(filename)) CALL priv_writetofile()
  CONTAINS
    SUBROUTINE priv_writetofile()
      USE m_eig66_DA,ONLY:open_eig_DA=>open_eig,write_eig_DA=>write_eig,close_eig_DA=>close_eig
      IMPLICIT NONE

      INTEGER:: nlotot,nk,jspin,nv,i,ii,tmp_id
      REAL   :: wk,bk3(3),evac(2)
      INTEGER :: k1(d%nmat),k2(d%nmat),k3(d%nmat),kveclo(d%nlotot)
      REAL    :: eig(d%neig),ello(d%nlo,d%ntype),el(d%lmax,d%ntype)
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      TYPE(t_zmat)::zmat
      zmat%l_real=d%l_real
      zmat%nbasfcn=d%nmat
      zmat%nbands=d%neig
      allocate(zmat%z_r(d%nmat,d%neig),zmat%z_c(d%nmat,d%neig))
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      nlotot=d%nlotot
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      IF (d%irank==0) THEN
         tmp_id=eig66_data_newid(DA_mode)
         IF (d%l_dos) CPP_error("Could not write DOS data")
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         CALL open_eig_DA(tmp_id,d%nmat,d%neig,d%nkpts,d%jspins,d%lmax,d%nlo,d%ntype,d%nlotot,.FALSE.,.FALSE.,d%l_real,d%l_soc,.FALSE.,.FALSE.,filename)
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         DO jspin=1,d%jspins
            DO nk=1,d%nkpts
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               CALL read_eig(id,nk,jspin,nv,i,k1,k2,k3,bk3,wk,ii,eig,el,ello,evac,kveclo,zmat=zmat)
               CALL write_eig_DA(tmp_id,nk,jspin,ii,ii,nv,i,k1,k2,k3,bk3,wk,eig,el,ello,evac,nlotot,kveclo,zmat=zmat)
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            ENDDO
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         ENDDO
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         CALL close_eig_DA(tmp_id)
      ENDIF
      CALL eig66_remove_data(id)
    END SUBROUTINE priv_writetofile

  END SUBROUTINE close_eig

  SUBROUTINE read_eig(id,nk,jspin,nv,nmat,k1,k2,k3,bk3,wk,neig,eig,el,&
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       ello,evac,kveclo,n_start,n_end,zmat)
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    IMPLICIT NONE
    INTEGER, INTENT(IN)            :: id,nk,jspin
    INTEGER, INTENT(OUT),OPTIONAL  :: nv,nmat
    INTEGER, INTENT(OUT),OPTIONAL  :: neig
    REAL,    INTENT(OUT),OPTIONAL  :: eig(:)
    INTEGER, INTENT(OUT),OPTIONAL  :: k1(:),k2(:),k3(:),kveclo(:)
    REAL,    INTENT(OUT),OPTIONAL  :: evac(:),ello(:,:),el(:,:)
    REAL,    INTENT(OUT),OPTIONAL  :: bk3(:),wk
    INTEGER, INTENT(IN),OPTIONAL   :: n_start,n_end
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    TYPE(t_zmat),OPTIONAL  :: zmat
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#ifdef CPP_MPI
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    INTEGER                   :: pe,tmp_size,e
    INTEGER(MPI_ADDRESS_KIND) :: slot
    INTEGER                   :: n1,n2,n3,n
    INTEGER,ALLOCATABLE       :: tmp_int(:)
    REAL,ALLOCATABLE          :: tmp_real(:)
    COMPLEX,ALLOCATABLE       :: tmp_cmplx(:)
    TYPE(t_data_MPI),POINTER :: d
    CALL priv_find_data(id,d)
    pe=d%pe_basis(nk,jspin)
    slot=d%slot_basis(nk,jspin)
    IF (PRESENT(neig))THEN
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%neig_handle,e)
       ! Get current values
       CALL  MPI_GET(neig,1,MPI_INTEGER,pe,slot,1,MPI_INTEGER,d%neig_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%neig_handle,e)

    ENDIF
    !read the integer values
    IF (ANY((/PRESENT(nv),PRESENT(nmat),PRESENT(k1),PRESENT(k2),PRESENT(k3),PRESENT(kveclo)/))) THEN
       tmp_size=4+3*d%size_k
       IF (PRESENT(kveclo)) tmp_size=tmp_size+SIZE(kveclo)
       ALLOCATE(tmp_int(tmp_size))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%int_handle,e)
       ! Get current values
       CALL  MPI_GET(tmp_int,tmp_size,MPI_INTEGER,pe,slot,tmp_size,MPI_INTEGER,d%int_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%int_handle,e)
       !IF (present(neig)) neig=tmp_int(1)
       IF (PRESENT(nv))   nv=tmp_int(2)
       IF (PRESENT(nmat)) nmat=tmp_int(3)
       IF (PRESENT(k1))   k1=tmp_int(4+1:4+SIZE(k1))
       IF (PRESENT(k2))   k2=tmp_int(4+d%size_k+1:4+d%size_k+SIZE(k2))
       IF (PRESENT(k3))   k3=tmp_int(4+2*d%size_k+1:4+2*d%size_k+SIZE(k3))
       IF (PRESENT(kveclo)) kveclo=tmp_int(4+3*d%size_k+1:4+3*d%size_k+SIZE(kveclo))

    ENDIF
    !read the real-values
    IF (ANY((/PRESENT(wk),PRESENT(bk3),PRESENT(el),PRESENT(ello),PRESENT(evac)/))) THEN
       tmp_size=6+d%size_el+d%size_ello
       ALLOCATE(tmp_real(tmp_size))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%real_handle,e)
       ! Get current values
       CALL  MPI_GET(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,d%real_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%real_handle,e)
       IF (PRESENT(wk))   wk=tmp_real(1)
       IF (PRESENT(bk3))  bk3=tmp_real(2:4)
       IF (PRESENT(evac)) evac=tmp_real(5:6)
       IF (PRESENT(el))   el=RESHAPE(tmp_real(6+1:6+SIZE(el)),SHAPE(el))
       IF (PRESENT(ello)) ello=RESHAPE(tmp_real(6+d%size_el+1:6+d%size_el+SIZE(ello)),SHAPE(ello))
       DEALLOCATE(tmp_real)
    ENDIF
    IF (PRESENT(eig)) THEN
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%eig_handle,e)
       ALLOCATE(tmp_real(d%size_eig))
       CALL MPI_GET(tmp_real,d%size_eig,MPI_DOUBLE_PRECISION,pe,slot,d%size_eig,MPI_DOUBLE_PRECISION,d%eig_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%eig_handle,e)
       n1=1;n3=1;n2=SIZE(eig)
       IF (PRESENT(n_start)) n1=n_start
       IF (PRESENT(n_end)) n2=n_end
       eig(:n2-n1+1)=tmp_real(n1:n2)
       DEALLOCATE(tmp_real)
    ENDIF

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    IF (PRESENT(zmat)) THEN
       tmp_size=zmat%nbasfcn
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       ALLOCATE(tmp_real(tmp_size))
       ALLOCATE(tmp_cmplx(tmp_size))
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       DO n=1,zmat%nbands
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          n1=n
          IF (PRESENT(n_start)) n1=n_start+n-1
          IF (PRESENT(n_end)) THEN
             IF (n1>n_end) CYCLE
          ENDIF
          slot=d%slot_ev(nk,jspin,n1)
          pe=d%pe_ev(nk,jspin,n1)
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          if (zmat%l_real) THEN
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             if (.not.d%l_real) THEN
                CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%zc_handle,e)
                CALL MPI_GET(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
                CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
                !print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_cmplx(1)
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                zmat%z_r(:,n)=REAL(tmp_cmplx)
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             else
                CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%zr_handle,e)
                CALL MPI_GET(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,d%zr_handle,e)
                CALL MPI_WIN_UNLOCK(pe,d%zr_handle,e)
                !print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_real(1)
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                zmat%z_r(:,n)=tmp_real
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             endif
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          ELSE
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             if (d%l_real) call judft_error("Could not read complex data, only real data is stored",calledby="eig66_mpi%read_eig")
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             CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,d%zc_handle,e)
             CALL MPI_GET(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
             CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
             !print *, nk,jspin,n1,"r PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_cmplx(1)
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             zmat%z_c(:,n)=tmp_cmplx
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          ENDIF
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       ENDDO
    ENDIF
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#endif
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  END SUBROUTINE read_eig

  SUBROUTINE write_eig(id,nk,jspin,neig,neig_total,nv,nmat,k1,k2,k3,bk3,wk, &
       eig,el,ello,evac,                     &
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       nlotot,kveclo,n_size,n_rank,zmat)
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    INTEGER, INTENT(IN)          :: id,nk,jspin
    INTEGER, INTENT(IN),OPTIONAL :: n_size,n_rank
    REAL,    INTENT(IN),OPTIONAL :: wk
    INTEGER, INTENT(IN),OPTIONAL :: neig,nv,nmat,nlotot,neig_total
    INTEGER, INTENT(IN),OPTIONAL :: k1(:),k2(:),k3(:),kveclo(:)
    REAL,    INTENT(IN),OPTIONAL :: bk3(3),eig(:),el(:,:)
    REAL,    INTENT(IN),OPTIONAL :: evac(:),ello(:,:)
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    TYPE(t_zmat),INTENT(IN),OPTIONAL :: zmat
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#ifdef CPP_MPI
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    INTEGER                   :: pe,tmp_size,e
    INTEGER(MPI_ADDRESS_KIND) :: slot
    INTEGER                   :: n1,n2,n3,n
    INTEGER,ALLOCATABLE       :: tmp_int(:)
    REAL,ALLOCATABLE          :: tmp_real(:)
    COMPLEX,ALLOCATABLE       :: tmp_cmplx(:)
    LOGICAL                   :: acc
    TYPE(t_data_MPI),POINTER :: d

    CALL priv_find_data(id,d)

    pe=d%pe_basis(nk,jspin)
    slot=d%slot_basis(nk,jspin)
    !write the number of eigenvalues values
    IF (PRESENT(neig_total)) THEN
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%neig_handle,e)
       ALLOCATE(tmp_int(1))
       tmp_int(1)=neig_total
       CALL MPI_PUT(tmp_int,1,MPI_INTEGER,pe,slot,1,MPI_INTEGER,d%neig_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%neig_handle,e)
       DEALLOCATE(tmp_int)
    ENDIF

    IF (ANY((/PRESENT(nv),PRESENT(nmat),PRESENT(nlotot),PRESENT(k1),PRESENT(k2),PRESENT(k3),PRESENT(kveclo)/))) THEN
       tmp_size=5+3*d%size_k
       IF (PRESENT(kveclo)) tmp_size=tmp_size+SIZE(kveclo)
       ALLOCATE(tmp_int(tmp_size))
       tmp_int=9999999
       tmp_int(1)=0
       IF (PRESENT(nv))   tmp_int(2)=nv
       IF (PRESENT(nmat)) tmp_int(3)=nmat
       IF (PRESENT(nlotot)) tmp_int(4)=nlotot
       IF (PRESENT(k1))   tmp_int(4+1:4+SIZE(k1))=k1
       IF (PRESENT(k2))   tmp_int(4+d%size_k+1:4+d%size_k+SIZE(k2))=k2
       IF (PRESENT(k3))   tmp_int(4+2*d%size_k+1:4+2*d%size_k+SIZE(k3))=k3
       IF (PRESENT(kveclo)) tmp_int(4+3*d%size_k+1:4+3*d%size_k+SIZE(kveclo))=kveclo
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%int_handle,e)
       CALL MPI_ACCUMULATE(tmp_int,tmp_size,MPI_INTEGER,pe,slot,tmp_size,MPI_INTEGER,MPI_MIN,d%int_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%int_handle,e)
    ENDIF
    !write the real-values
    IF (ANY((/PRESENT(wk),PRESENT(bk3),PRESENT(el),PRESENT(ello),PRESENT(evac)/))) THEN
       tmp_size=6+d%size_el+d%size_ello
       ALLOCATE(tmp_real(tmp_size))
       tmp_real=1E99
       IF (PRESENT(wk))   tmp_real(1)=wk
       IF (PRESENT(bk3))  tmp_real(2:4)=bk3
       IF (PRESENT(evac)) tmp_real(5:6)=evac
       IF (PRESENT(el))   tmp_real(6+1:6+SIZE(el))=RESHAPE(el,(/SIZE(el)/))
       IF (PRESENT(ello)) tmp_real(6+d%size_el+1:6+d%size_el+SIZE(ello))=RESHAPE(ello,(/SIZE(ello)/))

       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%real_handle,e)
       CALL MPI_ACCUMULATE(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,MPI_MIN,d%real_handle,e)
       CALL MPI_WIN_UNLOCK(pe,d%real_handle,e)
       DEALLOCATE(tmp_real)
    ENDIF
    IF (PRESENT(eig)) THEN
       ALLOCATE(tmp_real(d%size_eig))
       tmp_real=1E99
       n1=1;n3=1
       IF (PRESENT(n_rank)) n1=n_rank+1
       IF (PRESENT(n_size)) n3=n_size
       n2=SIZE(eig)*n3+n1-1
       tmp_real(n1:n2:n3)=eig
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%eig_handle,e)
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       IF (n3.ne.1) THEN
          CALL MPI_ACCUMULATE(tmp_real,d%size_eig,MPI_DOUBLE_PRECISION,pe,slot,d%size_eig,MPI_DOUBLE_PRECISION,MPI_MIN,d%eig_handle,e)
       ELSE
          CALL MPI_PUT(tmp_real,d%size_eig,MPI_DOUBLE_PRECISION,pe,slot,d%size_eig,MPI_DOUBLE_PRECISION,d%eig_handle,e)
       ENDIF
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       CALL MPI_WIN_UNLOCK(pe,d%eig_handle,e)
       DEALLOCATE(tmp_real)
    ENDIF
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    IF (PRESENT(zmat)) THEN
       tmp_size=zmat%nbasfcn
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       ALLOCATE(tmp_real(tmp_size))
       ALLOCATE(tmp_cmplx(tmp_size))
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       DO n=1,zmat%nbands
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          n1=n-1
          IF (PRESENT(n_size)) n1=n_size*n1
          IF (PRESENT(n_rank)) n1=n1+n_rank
          slot=d%slot_ev(nk,jspin,n1+1)
          pe=d%pe_ev(nk,jspin,n1+1)
          !print *, "PE:",pe," Slot: ",slot," Size:",tmp_size,tmp_real(1)
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          IF (zmat%l_real) THEN
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             if (.not.d%l_real) THEN
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                tmp_cmplx=zmat%z_r(:,n)
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                CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%zc_handle,e)
                CALL MPI_PUT(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
                CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
             else
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                tmp_real=zmat%z_r(:,n)
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                CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%zr_handle,e)
                CALL MPI_PUT(tmp_real,tmp_size,MPI_DOUBLE_PRECISION,pe,slot,tmp_size,MPI_DOUBLE_PRECISION,d%zr_handle,e)
                CALL MPI_WIN_UNLOCK(pe,d%zr_handle,e)
             endif
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          ELSE
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             if (d%l_real) CALL juDFT_error("Could not write complex data to file prepared for real data",calledby="eig66_mpi%write_eig")
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             tmp_cmplx=zmat%z_c(:,n)
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             CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,d%zc_handle,e)
             CALL MPI_PUT(tmp_cmplx,tmp_size,MPI_DOUBLE_COMPLEX,pe,slot,tmp_size,MPI_DOUBLE_COMPLEX,d%zc_handle,e)
             CALL MPI_WIN_UNLOCK(pe,d%zc_handle,e)
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          ENDIF
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       ENDDO
    ENDIF
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#endif
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  END SUBROUTINE write_eig

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#ifdef CPP_MPI
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  SUBROUTINE priv_put_data(pe,slot,DATA,handle)
    IMPLICIT NONE
    INTEGER,INTENT(IN)  :: pe,slot
    CLASS(*),INTENT(IN) :: DATA(:)
    INTEGER,INTENT(IN)  :: handle

    INTEGER             :: len,e
    INTEGER,ALLOCATABLE :: int_tmp(:)
    REAL,ALLOCATABLE    :: real_tmp(:)
    COMPLEX,ALLOCATABLE:: cmplx_tmp(:)
    INCLUDE 'mpif.h'
    len=SIZE(DATA)
    SELECT TYPE(DATA)
    TYPE IS (INTEGER)
       ALLOCATE(int_tmp(len))
       int_tmp=DATA
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,handle,e)
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       CALL MPI_PUT(int_tmp,len,MPI_INTEGER,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_INTEGER,handle,e)
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       CALL MPI_WIN_UNLOCK(pe,handle,e)
    TYPE is (REAL)
       ALLOCATE(real_tmp(len))
       real_tmp=DATA
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,handle,e)
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       CALL MPI_PUT(real_tmp,len,MPI_DOUBLE_PRECISION,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_DOUBLE_PRECISION,handle,e)
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       CALL MPI_WIN_UNLOCK(pe,handle,e)
    TYPE is (COMPLEX)
       ALLOCATE(cmplx_tmp(len))
       cmplx_tmp=DATA
       CALL MPI_WIN_LOCK(MPI_LOCK_EXCLUSIVE,pe,0,handle,e)
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       CALL MPI_PUT(cmplx_tmp,len,MPI_DOUBLE_COMPLEX,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_DOUBLE_COMPLEX,handle,e)
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       CALL MPI_WIN_UNLOCK(pe,handle,e)
    END SELECT
  END SUBROUTINE priv_put_data

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  SUBROUTINE priv_get_data(pe,slot,len,handle,idata,rdata,cdata)
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    IMPLICIT NONE
    INTEGER,INTENT(IN)  :: pe,slot,len
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    INTEGER,INTENT(OUT),optional :: iDATA(len)
    REAL,INTENT(OUT),optional    :: rDATA(len)
    COMPLEX,INTENT(OUT),optional :: cDATA(len)
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    INTEGER,INTENT(IN)  :: handle

    INTEGER             :: e
    INTEGER,ALLOCATABLE :: int_tmp(:)
    REAL,ALLOCATABLE    :: real_tmp(:)
    COMPLEX,ALLOCATABLE:: cmplx_tmp(:)
    INCLUDE 'mpif.h'

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    IF (present(idata)) THEN
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       ALLOCATE(int_tmp(len))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,handle,e)
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       CALL MPI_GET(int_tmp,len,MPI_INTEGER,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_INTEGER,handle,e)
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       CALL MPI_WIN_UNLOCK(pe,handle,e)
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       iDATA=int_tmp
    ELSE IF (PRESENT(rdata)) THEN
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       ALLOCATE(real_tmp(len))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,handle,e)
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       CALL MPI_GET(real_tmp,len,MPI_DOUBLE_PRECISION,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_DOUBLE_PRECISION,handle,e)
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       CALL MPI_WIN_UNLOCK(pe,handle,e)
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       rDATA=real_tmp
    ELSE IF (PRESENT(cdata)) THEN
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       ALLOCATE(cmplx_tmp(len))
       CALL MPI_WIN_LOCK(MPI_LOCK_SHARED,pe,0,handle,e)
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       CALL MPI_GET(cmplx_tmp,len,MPI_DOUBLE_COMPLEX,pe,int(slot,MPI_ADDRESS_KIND),len,MPI_DOUBLE_COMPLEX,handle,e)
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       CALL MPI_WIN_UNLOCK(pe,handle,e)
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       cDATA=cmplx_tmp
    ELSE
       call judft_error("BUG in priv_get_data")
    ENDIF

566
  END SUBROUTINE priv_get_data
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#endif
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  SUBROUTINE write_dos(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    IMPLICIT NONE
    INTEGER, INTENT(IN)          :: id,nk,jspin
    REAL,INTENT(IN)              :: qal(:,:,:),qvac(:,:),qis(:),qvlay(:,:,:)
    COMPLEX,INTENT(IN)           :: qstars(:,:,:,:)
    INTEGER,INTENT(IN)           :: ksym(:),jsym(:)
    REAL,INTENT(IN),OPTIONAL     :: mcd(:,:,:)
    REAL,INTENT(IN),OPTIONAL     :: qintsl(:,:),qmtsl(:,:),qmtp(:,:),orbcomp(:,:,:)
577
#ifdef CPP_MPI
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    TYPE(t_data_MPI),POINTER :: d
    INTEGER:: pe,slot

    CALL priv_find_data(id,d)
    pe=d%pe_basis(nk,jspin)
    slot=d%slot_basis(nk,jspin)

    CALL priv_put_data(pe,slot,RESHAPE(qal,(/SIZE(qal)/)),d%qal_handle)
    CALL priv_put_data(pe,slot,RESHAPE(qvac,(/SIZE(qvac)/)),d%qvac_handle)
    CALL priv_put_data(pe,slot,RESHAPE(qis,(/SIZE(qis)/)),d%qis_handle)
    CALL priv_put_data(pe,slot,RESHAPE(qvlay,(/SIZE(qvlay)/)),d%qvlay_handle)
    CALL priv_put_data(pe,slot,RESHAPE(qstars,(/SIZE(qstars)/)),d%qstars_handle)
    CALL priv_put_data(pe,slot,RESHAPE(ksym,(/SIZE(ksym)/)),d%ksym_handle)
    CALL priv_put_data(pe,slot,RESHAPE(jsym,(/SIZE(jsym)/)),d%jsym_handle)
    IF (d%l_mcd.AND.PRESENT(mcd))  CALL priv_put_data(pe,slot,RESHAPE(mcd,(/SIZE(mcd)/)),d%mcd_handle)
    IF (d%l_orb.AND.PRESENT(qintsl)) THEN
       CALL priv_put_data(pe,slot,RESHAPE(qintsl,(/SIZE(qintsl)/)),d%qintsl_handle)
       CALL priv_put_data(pe,slot,RESHAPE(qmtsl,(/SIZE(qmtsl)/)),d%qmtsl_handle)
       CALL priv_put_data(pe,slot,RESHAPE(qmtp,(/SIZE(qmtp)/)),d%qmtp_handle)
       CALL priv_put_data(pe,slot,RESHAPE(orbcomp,(/SIZE(orbcomp)/)),d%orbcomp_handle)
    ENDIF
599
#endif
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  END SUBROUTINE write_dos

  SUBROUTINE read_dos(id,nk,jspin,qal,qvac,qis,qvlay,qstars,ksym,jsym,mcd,qintsl,qmtsl,qmtp,orbcomp)
    IMPLICIT NONE
    INTEGER, INTENT(IN)          :: id,nk,jspin
    REAL,INTENT(out)              :: qal(:,:,:),qvac(:,:),qis(:),qvlay(:,:,:)
    COMPLEX,INTENT(out)           :: qstars(:,:,:,:)
    INTEGER,INTENT(out)           :: ksym(:),jsym(:)
    REAL,INTENT(out),OPTIONAL     :: mcd(:,:,:)
    REAL,INTENT(out),OPTIONAL     :: qintsl(:,:),qmtsl(:,:),qmtp(:,:),orbcomp(:,:,:)
610
#ifdef CPP_MPI
611 612 613 614 615 616 617
    TYPE(t_data_MPI),POINTER :: d
    INTEGER:: pe,slot

    CALL priv_find_data(id,d)
    pe=d%pe_basis(nk,jspin)
    slot=d%slot_basis(nk,jspin)

618 619 620 621 622 623 624 625
    CALL priv_get_data(pe,slot,SIZE(qal),d%qal_handle,rdata=qal)
    CALL priv_get_data(pe,slot,SIZE(qvac),d%qvac_handle,rdata=qvac)
    CALL priv_get_data(pe,slot,SIZE(qis),d%qis_handle,rdata=qis)
    CALL priv_get_data(pe,slot,SIZE(qvlay),d%qvlay_handle,rdata=qvlay)
    CALL priv_get_data(pe,slot,SIZE(qstars),d%qstars_handle,cdata=qstars)
    CALL priv_get_data(pe,slot,SIZE(ksym),d%ksym_handle,idata=ksym)
    CALL priv_get_data(pe,slot,SIZE(jsym),d%jsym_handle,idata=jsym)
    IF (d%l_mcd.AND.PRESENT(mcd))  CALL priv_get_data(pe,slot,SIZE(mcd),d%mcd_handle,rdata=mcd)
626
    IF (d%l_orb.AND.PRESENT(qintsl)) THEN
627 628 629 630
       CALL priv_get_data(pe,slot,SIZE(qintsl),d%qintsl_handle,rdata=qintsl)
       CALL priv_get_data(pe,slot,SIZE(qmtsl),d%qmtsl_handle,rdata=qmtsl)
       CALL priv_get_data(pe,slot,SIZE(qmtp),d%qmtp_handle,rdata=qmtp)
       CALL priv_get_data(pe,slot,SIZE(orbcomp),d%orbcomp_handle,rdata=orbcomp)
631
    ENDIF
632
#endif
633 634
  END SUBROUTINE read_dos

635 636

#ifdef CPP_MPI
637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674
  SUBROUTINE create_maps(d,isize,nkpts,jspins,neig,n_size)
    IMPLICIT NONE
    TYPE(t_data_MPI),INTENT(INOUT):: d
    INTEGER,INTENT(IN):: isize,nkpts,jspins,neig,n_size

    INTEGER:: nk,j,n1,n2,n,pe,n_members
    INTEGER::used(0:isize)

    ALLOCATE(d%pe_basis(nkpts,jspins),d%slot_basis(nkpts,jspins))
    ALLOCATE(d%pe_ev(nkpts,jspins,neig),d%slot_ev(nkpts,jspins,neig))

    !basis contains a total of nkpts*jspins entries
    d%pe_basis=-1
    d%pe_ev=-1
    used=0
    n_members=isize/n_size !no of k-points in parallel
    DO j=1,jspins
       DO nk=1,nkpts
          n1=nk+(j-1)*nkpts-1
          pe=MOD(n1,n_members)*n_size
          d%pe_basis(nk,j)=pe
          d%slot_basis(nk,j)=used(pe)
          used(pe)=used(pe)+1
       ENDDO
    ENDDO
    used=0
    DO n=1,neig
       DO j=1,jspins
          DO nk=1,nkpts
             n1=nk+(j-1)*nkpts-1
             !eigenvectors have more entries
             pe=MOD(n1,n_members)*n_size+MOD(n,n_size)
             d%pe_ev(nk,j,n)=pe
             d%slot_ev(nk,j,n)=used(pe)
             used(pe)=used(pe)+1
          ENDDO
       ENDDO
    ENDDO
675

676
  END SUBROUTINE create_maps
677 678 679 680


#endif
END MODULE m_eig66_mpi